2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid

C22H18FN3O4 — CID 118103510

IUPAC2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C22H18FN3O4/c23-14-7-5-13(6-8-14)10-24-17-4-2-1-3-15(17)16-9-18-21(29)26(12-20(27)28)22(30)25(18)11-19(16)24/h1-8,18H,9-12H2,(H,27,28)
InChIKeyYLYVSXXLTPESAN-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.60
Rot. Bonds4

About 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid

2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid (PubChem CID 118103510) has the molecular formula C22H18FN3O4 and a molecular weight of 407.40 g/mol. Its IUPAC name is 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
PubChem CID118103510
Molecular FormulaC22H18FN3O4
Molecular Weight407.40 g/mol
Exact Mass407.13
IUPAC Name2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid
SMILESO=C(O)CN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O
InChIInChI=1S/C22H18FN3O4/c23-14-7-5-13(6-8-14)10-24-17-4-2-1-3-15(17)16-9-18-21(29)26(12-20(27)28)22(30)25(18)11-19(16)24/h1-8,18H,9-12H2,(H,27,28)
InChIKeyYLYVSXXLTPESAN-UHFFFAOYSA-N
XLogP2.60
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid?
The IUPAC name of 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid (CID 118103510) is 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid.
What is the SMILES notation for 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid?
The canonical SMILES for 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid is O=C(O)CN1C(=O)C2Cc3c(n(Cc4ccc(F)cc4)c4ccccc34)CN2C1=O.
What is the InChIKey of 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid?
The InChIKey is YLYVSXXLTPESAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4/c23-14-7-5-13(6-8-14)10-24-17-4-2-1-3-15(17)16-9-18-21(29)26(12-20(27)28)22(30)25(18)11-19(16)24/h1-8,18H,9-12H2,(H,27,28).
What are the key properties of 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid?
2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid has a molecular weight of 407.40 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(4-fluorophenyl)methyl]-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]acetic acid is sourced from PubChem (CID 118103510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).